FMO DATABASE

FMODB ID: LNRM9

Calculation Name: 3P01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P01

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YLP5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1764129.214927
FMO2-HF: Nuclear repulsion	1695515.797616
FMO2-HF: Total energy	-68613.417312
FMO2-MP2: Total energy	-68813.721217

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:137:GLN)

Summations of interaction energy for fragment #1(A:137:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-15.79	-12.224	7.147	-4.517	-6.196	0.042

Interaction energy analysis for fragmet #1(A:137:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.091 / q_NPA : 0.045

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	139	ALA	0	0.021	0.022	1.996	-11.750	-9.348	7.111	-4.277	-5.236	0.039
4	A	140	ALA	0	-0.013	-0.005	3.641	-4.112	-3.190	0.037	-0.224	-0.735	0.003
5	A	141	GLU	-1	-0.762	-0.852	5.187	0.907	1.149	-0.001	-0.016	-0.225	0.000
6	A	142	THR	0	-0.020	-0.014	6.461	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	143	TYR	0	0.002	0.006	7.945	-0.289	-0.289	0.000	0.000	0.000	0.000
8	A	144	ASP	-1	-0.796	-0.877	9.456	-0.279	-0.279	0.000	0.000	0.000	0.000
9	A	145	LEU	0	0.024	0.006	11.118	0.000	0.000	0.000	0.000	0.000	0.000
10	A	146	LEU	0	-0.018	-0.001	12.438	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	147	LYS	1	0.806	0.890	13.583	0.149	0.149	0.000	0.000	0.000	0.000
12	A	148	GLN	0	-0.019	-0.006	13.790	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	149	ARG	1	0.875	0.915	17.102	-0.272	-0.272	0.000	0.000	0.000	0.000
14	A	150	THR	0	-0.041	-0.032	17.838	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	151	GLU	-1	-0.751	-0.820	20.240	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	152	GLU	-1	-0.833	-0.909	20.213	0.145	0.145	0.000	0.000	0.000	0.000
17	A	153	LEU	0	-0.003	0.001	22.809	0.000	0.000	0.000	0.000	0.000	0.000
18	A	154	ARG	1	0.870	0.911	24.357	0.056	0.056	0.000	0.000	0.000	0.000
19	A	155	ARG	1	0.857	0.913	22.793	0.008	0.008	0.000	0.000	0.000	0.000
20	A	156	ALA	0	-0.007	0.001	27.427	0.000	0.000	0.000	0.000	0.000	0.000
21	A	157	ASN	0	0.000	-0.013	27.631	0.006	0.006	0.000	0.000	0.000	0.000
22	A	158	ALA	0	0.004	0.010	30.376	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	159	GLN	0	0.014	-0.001	30.798	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	160	MET	0	0.008	0.004	33.270	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	161	SER	0	0.000	0.014	34.538	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	162	LEU	0	0.004	0.018	36.335	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	163	LEU	0	0.023	0.000	37.016	0.001	0.001	0.000	0.000	0.000	0.000
28	A	164	THR	0	-0.046	-0.035	37.959	0.002	0.002	0.000	0.000	0.000	0.000
29	A	165	VAL	0	0.015	0.009	40.100	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	166	LEU	0	0.014	0.012	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	167	VAL	0	0.002	0.017	43.751	0.000	0.000	0.000	0.000	0.000	0.000
32	A	168	GLN	0	-0.034	-0.028	42.148	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	169	VAL	0	0.018	0.006	46.310	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	170	THR	0	-0.024	-0.025	48.196	0.000	0.000	0.000	0.000	0.000	0.000
35	A	171	GLN	0	-0.056	-0.032	48.853	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	172	ALA	0	-0.015	0.006	50.458	0.000	0.000	0.000	0.000	0.000	0.000
37	A	173	SER	0	-0.039	-0.022	52.215	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	174	ASN	0	-0.061	-0.042	54.482	0.002	0.002	0.000	0.000	0.000	0.000
39	A	175	SER	0	-0.035	-0.036	57.669	0.000	0.000	0.000	0.000	0.000	0.000
40	A	176	LEU	0	0.021	0.007	56.552	0.000	0.000	0.000	0.000	0.000	0.000
41	A	177	GLU	-1	-0.854	-0.919	56.309	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	178	ALA	0	-0.037	-0.011	56.094	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	179	ILE	0	0.015	0.022	50.676	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.010	0.004	51.014	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	181	THR	0	0.066	0.018	50.310	0.000	0.000	0.000	0.000	0.000	0.000
46	A	182	PRO	0	-0.009	0.012	48.451	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	183	ILE	0	0.027	0.020	46.324	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	184	ALA	0	0.015	0.004	45.367	0.000	0.000	0.000	0.000	0.000	0.000
49	A	185	THR	0	-0.004	-0.019	44.530	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	186	ALA	0	-0.015	0.000	42.373	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	187	PHE	0	0.007	-0.010	40.688	0.000	0.000	0.000	0.000	0.000	0.000
52	A	188	ALA	0	0.015	-0.001	40.083	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	189	GLU	-1	-0.860	-0.907	38.786	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	190	SER	0	-0.076	-0.051	36.311	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	191	PHE	0	-0.056	-0.030	35.324	0.002	0.002	0.000	0.000	0.000	0.000
56	A	192	ALA	0	-0.006	0.002	35.196	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	193	VAL	0	-0.044	0.015	37.150	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	194	ASN	0	0.017	0.021	40.241	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	195	ALA	0	-0.005	-0.008	42.679	0.000	0.000	0.000	0.000	0.000	0.000
60	A	196	CYS	0	-0.062	-0.021	44.184	0.002	0.002	0.000	0.000	0.000	0.000
61	A	197	ILE	0	0.015	0.008	46.115	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	198	LEU	0	-0.004	0.016	49.130	0.002	0.002	0.000	0.000	0.000	0.000
63	A	199	GLN	0	-0.003	-0.015	50.634	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	200	MET	0	0.008	0.008	53.259	0.002	0.002	0.000	0.000	0.000	0.000
65	A	201	LEU	0	-0.013	-0.003	54.560	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	202	GLU	-1	-0.840	-0.891	58.225	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	203	GLY	0	-0.005	-0.008	61.781	0.000	0.000	0.000	0.000	0.000	0.000
68	A	204	GLN	0	-0.031	-0.029	58.831	0.001	0.001	0.000	0.000	0.000	0.000
69	A	205	THR	0	-0.024	0.005	59.085	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.010	-0.002	54.524	0.000	0.000	0.000	0.000	0.000	0.000
71	A	207	SER	0	-0.032	-0.030	58.528	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	208	THR	0	-0.005	-0.006	59.251	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	209	ILE	0	-0.006	0.005	57.859	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	210	GLN	0	-0.013	-0.019	54.714	0.000	0.000	0.000	0.000	0.000	0.000
75	A	211	GLY	0	0.027	0.010	53.033	0.000	0.000	0.000	0.000	0.000	0.000
76	A	212	PHE	0	-0.038	-0.028	49.730	0.001	0.001	0.000	0.000	0.000	0.000
77	A	213	TYR	0	-0.032	-0.038	42.429	0.000	0.000	0.000	0.000	0.000	0.000
78	A	214	SER	0	-0.016	-0.021	46.572	0.001	0.001	0.000	0.000	0.000	0.000
79	A	215	GLN	0	-0.002	-0.003	39.603	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	216	GLN	0	-0.036	-0.010	45.297	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	217	GLY	0	0.000	0.000	48.423	0.001	0.001	0.000	0.000	0.000	0.000
82	A	218	THR	0	-0.062	-0.046	51.489	0.002	0.002	0.000	0.000	0.000	0.000
83	A	219	VAL	0	0.024	0.022	50.632	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	220	ASN	0	-0.031	-0.025	52.056	0.003	0.003	0.000	0.000	0.000	0.000
85	A	221	ASN	0	-0.027	-0.032	52.754	0.000	0.000	0.000	0.000	0.000	0.000
86	A	222	TRP	0	0.024	0.018	48.582	0.001	0.001	0.000	0.000	0.000	0.000
87	A	223	LEU	0	0.034	0.011	49.837	0.001	0.001	0.000	0.000	0.000	0.000
88	A	224	ASN	0	-0.015	-0.011	53.733	0.001	0.001	0.000	0.000	0.000	0.000
89	A	225	GLN	0	-0.045	-0.019	56.039	0.000	0.000	0.000	0.000	0.000	0.000
90	A	226	ASP	-1	-0.708	-0.803	50.144	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	227	PRO	0	-0.019	-0.012	51.314	0.002	0.002	0.000	0.000	0.000	0.000
92	A	228	LEU	0	-0.012	0.007	44.771	0.002	0.002	0.000	0.000	0.000	0.000
93	A	229	THR	0	0.016	-0.026	49.365	0.002	0.002	0.000	0.000	0.000	0.000
94	A	230	ASN	0	-0.027	-0.007	51.023	0.002	0.002	0.000	0.000	0.000	0.000
95	A	231	GLU	-1	-0.823	-0.895	48.365	0.005	0.005	0.000	0.000	0.000	0.000
96	A	232	ALA	0	0.014	0.023	48.441	0.002	0.002	0.000	0.000	0.000	0.000
97	A	233	ILE	0	-0.011	-0.015	49.963	0.002	0.002	0.000	0.000	0.000	0.000
98	A	234	ALA	0	-0.033	-0.013	53.468	0.002	0.002	0.000	0.000	0.000	0.000
99	A	235	THR	0	-0.063	-0.058	49.722	0.002	0.002	0.000	0.000	0.000	0.000
100	A	236	GLY	0	-0.029	-0.005	50.556	0.002	0.002	0.000	0.000	0.000	0.000
101	A	237	GLN	0	-0.026	-0.020	44.699	0.002	0.002	0.000	0.000	0.000	0.000
102	A	238	ILE	0	-0.028	-0.009	39.973	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	239	GLN	0	-0.005	0.006	44.088	0.001	0.001	0.000	0.000	0.000	0.000
104	A	240	VAL	0	0.002	-0.014	38.008	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	241	ALA	0	0.043	0.035	40.930	0.001	0.001	0.000	0.000	0.000	0.000
106	A	242	ALA	0	0.013	-0.007	36.409	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	243	ASN	0	-0.003	-0.026	37.174	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	244	ILE	0	0.049	0.033	39.862	0.003	0.003	0.000	0.000	0.000	0.000
109	A	245	ALA	0	-0.022	-0.006	41.981	0.002	0.002	0.000	0.000	0.000	0.000
110	A	246	LYS	1	0.886	0.935	36.596	0.028	0.028	0.000	0.000	0.000	0.000
111	A	247	ASP	-1	-0.793	-0.885	42.920	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	248	PRO	0	-0.010	-0.011	45.426	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	249	LYS	1	0.773	0.881	47.594	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	250	LEU	0	-0.014	-0.017	45.825	0.000	0.000	0.000	0.000	0.000	0.000
115	A	251	ALA	0	-0.008	0.004	46.914	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	252	SER	0	-0.016	-0.007	48.369	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	253	ILE	0	-0.050	-0.009	51.381	0.000	0.000	0.000	0.000	0.000	0.000
118	A	254	SER	0	-0.018	-0.029	51.820	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	255	GLN	0	0.062	0.016	52.634	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	256	TYR	0	-0.013	-0.021	46.391	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	257	GLN	0	-0.055	-0.033	48.375	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	258	ASP	-1	-0.851	-0.902	49.540	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	259	ASN	0	-0.052	-0.022	48.720	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	260	GLY	0	0.018	0.013	46.064	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	261	ILE	0	-0.062	-0.024	44.157	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	262	GLN	0	-0.003	-0.013	40.343	0.001	0.001	0.000	0.000	0.000	0.000
127	A	263	SER	0	-0.045	-0.029	38.848	0.002	0.002	0.000	0.000	0.000	0.000
128	A	264	HIS	0	-0.006	0.016	41.120	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	265	VAL	0	-0.037	-0.008	38.995	0.002	0.002	0.000	0.000	0.000	0.000
130	A	266	VAL	0	0.018	0.013	42.436	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	267	ILE	0	0.000	-0.004	43.120	0.003	0.003	0.000	0.000	0.000	0.000
132	A	268	PRO	0	0.027	0.022	45.878	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	269	ILE	0	-0.030	-0.017	47.350	0.002	0.002	0.000	0.000	0.000	0.000
134	A	270	THR	0	0.024	0.001	49.665	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	271	TYR	0	0.053	0.041	50.613	0.004	0.004	0.000	0.000	0.000	0.000
136	A	272	ARG	1	0.862	0.920	51.650	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	273	ASN	0	-0.020	-0.032	52.342	0.003	0.003	0.000	0.000	0.000	0.000
138	A	274	GLU	-1	-0.887	-0.925	54.686	0.010	0.010	0.000	0.000	0.000	0.000
139	A	275	MET	0	-0.011	0.011	52.597	0.000	0.000	0.000	0.000	0.000	0.000
140	A	276	LEU	0	0.018	0.008	53.051	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	277	GLY	0	0.031	0.007	53.681	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	278	VAL	0	-0.026	0.002	50.219	0.002	0.002	0.000	0.000	0.000	0.000
143	A	279	LEU	0	-0.002	0.000	44.477	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	280	SER	0	-0.012	-0.011	46.049	0.000	0.000	0.000	0.000	0.000	0.000
145	A	281	LEU	0	0.017	0.004	40.030	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	282	GLN	0	0.057	0.016	42.813	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	283	TRP	0	0.028	-0.004	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	284	GLN	0	-0.031	-0.018	40.636	0.000	0.000	0.000	0.000	0.000	0.000
149	A	285	GLN	0	-0.002	-0.004	36.210	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	286	PRO	0	-0.017	-0.004	35.335	0.005	0.005	0.000	0.000	0.000	0.000
151	A	287	ILE	0	-0.014	0.011	33.929	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	288	SER	0	-0.037	-0.039	29.721	0.004	0.004	0.000	0.000	0.000	0.000
153	A	289	LEU	0	-0.018	0.011	30.435	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	290	ARG	1	0.758	0.838	26.173	0.017	0.017	0.000	0.000	0.000	0.000
155	A	291	GLU	-1	-0.884	-0.948	28.632	0.060	0.060	0.000	0.000	0.000	0.000
156	A	292	ASP	-1	-0.817	-0.877	28.205	0.017	0.017	0.000	0.000	0.000	0.000
157	A	293	GLU	-1	-0.769	-0.870	30.922	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	294	LEU	0	0.018	0.005	33.277	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	295	THR	0	-0.034	-0.029	33.566	0.003	0.003	0.000	0.000	0.000	0.000
160	A	296	LEU	0	-0.017	0.006	34.603	0.001	0.001	0.000	0.000	0.000	0.000
161	A	297	ILE	0	0.009	0.014	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	298	HIS	0	0.031	0.016	38.637	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	299	LEU	0	0.000	0.006	37.768	0.000	0.000	0.000	0.000	0.000	0.000
164	A	300	SER	0	-0.004	-0.024	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	301	ALA	0	0.024	0.016	41.992	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	302	GLN	0	-0.021	-0.015	43.297	0.001	0.001	0.000	0.000	0.000	0.000
167	A	303	LEU	0	-0.034	-0.008	42.666	0.000	0.000	0.000	0.000	0.000	0.000
168	A	304	VAL	0	0.035	0.010	45.739	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	305	ALA	0	0.044	0.029	48.008	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	306	ILE	0	-0.060	-0.031	48.313	0.000	0.000	0.000	0.000	0.000	0.000
171	A	307	ALA	0	0.028	0.031	49.117	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	308	LEU	0	0.032	0.024	51.144	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	309	THR	0	-0.027	-0.029	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	310	SER	0	-0.081	-0.057	53.560	0.000	0.000	0.000	0.000	0.000	0.000
175	A	311	SER	0	0.011	-0.019	54.191	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	312	ARG	1	0.861	0.942	56.758	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	313	CYS	0	-0.070	-0.016	58.875	0.001	0.001	0.000	0.000	0.000	0.000
178	A	314	SER	0	-0.005	0.001	61.192	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:137:GLN)